N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide

C21H26N4O3S — CID 3210669

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide
SMILESCc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)n1
InChIInChI=1S/C21H26N4O3S/c1-15-14-29-21(22-15)24-18(26)11-12-20(28)25(17-9-3-2-4-10-17)13-19(27)23-16-7-5-6-8-16/h2-4,9-10,14,16H,5-8,11-13H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyWKBCEVFQQSVRRQ-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.26
Rot. Bonds8

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide (PubChem CID 3210669) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide
PubChem CID3210669
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide
SMILESCc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)n1
InChIInChI=1S/C21H26N4O3S/c1-15-14-29-21(22-15)24-18(26)11-12-20(28)25(17-9-3-2-4-10-17)13-19(27)23-16-7-5-6-8-16/h2-4,9-10,14,16H,5-8,11-13H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyWKBCEVFQQSVRRQ-UHFFFAOYSA-N
XLogP3.26
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide (CID 3210669) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide is Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)n1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide?
The InChIKey is WKBCEVFQQSVRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-15-14-29-21(22-15)24-18(26)11-12-20(28)25(17-9-3-2-4-10-17)13-19(27)23-16-7-5-6-8-16/h2-4,9-10,14,16H,5-8,11-13H2,1H3,(H,23,27)(H,22,24,26).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide has a molecular weight of 414.53 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide is sourced from PubChem (CID 3210669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).